methyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 562125
• 分子式: C13H18N4O5
• 平均质量: 310.30582
• 单一同位素质量: 310.1277197
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H18N4O5/c1-14-9(8-10(18)15(2)12(14)20)11(19)16-4-6-17(7-5-16)13(21)22-3/h8H,4-7H2,1-3H3
• InChIKey: NGEWKQZFIWTNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperazine-1-carboxylate
• 别名: methyl 4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.446598
• LogD (pH = 7.4): -1.4465978
• Log P: -1.4465978
• 摩尔折射率: 76.6285 cm^3
• 极化性: 28.71496 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -1.83
• 极化表面积: 93.85 Å^2
• 可自由旋转的化学键: 2